[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone

C18H30N4OS — CID 95556437

IUPAC[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
SMILESCNc1nc(C)c(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)s1
InChIInChI=1S/C18H30N4OS/c1-12(2)15-11-22(9-5-8-21(15)10-14-6-7-14)17(23)16-13(3)20-18(19-4)24-16/h12,14-15H,5-11H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyCGCZRYQGXYQRNP-OAHLLOKOSA-N
MW350.53 g/mol
LogP3.08
Rot. Bonds5

About [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone

[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone (PubChem CID 95556437) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
PubChem CID95556437
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
SMILESCNc1nc(C)c(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)s1
InChIInChI=1S/C18H30N4OS/c1-12(2)15-11-22(9-5-8-21(15)10-14-6-7-14)17(23)16-13(3)20-18(19-4)24-16/h12,14-15H,5-11H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyCGCZRYQGXYQRNP-OAHLLOKOSA-N
XLogP3.08
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110386308
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95715450
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 95555767
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 56871321
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone (CID 95556437) is [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone is CNc1nc(C)c(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)s1.
What is the InChIKey of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The InChIKey is CGCZRYQGXYQRNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-12(2)15-11-22(9-5-8-21(15)10-14-6-7-14)17(23)16-13(3)20-18(19-4)24-16/h12,14-15H,5-11H2,1-4H3,(H,19,20)/t15-/m1/s1.
What are the key properties of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone?
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone has a molecular weight of 350.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 95556437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).